General Information of the Compound
| Compound ID |
CP0393938
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| Compound Name |
(2S)-2-[[(6S,8Z,11S,14S,17S)-14-butyl-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2,5,13,16-tetraoxo-1,4,12,15-tetrazabicyclo[15.3.0]icos-8-ene-11-carbonyl]amino]-3-phenylpropanoic acid
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| Structure |
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| Formula |
C67H101N21O16
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| Molecular Weight |
1456.676
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| Canonical SMILES |
CCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](C\C=C/C[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1
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| InChI |
InChI=1S/C67H101N21O16/c1-4-5-17-41-55(93)79-42(57(95)85-48(65(103)104)31-38-15-7-6-8-16-38)19-10-9-18-40(54(92)75-34-53(91)87-28-13-22-50(87)62(100)80-41)78-60(98)47(32-39-33-72-36-76-39)84-61(99)49(35-89)86-59(97)46(30-37(2)3)83-56(94)43(20-11-26-73-66(68)69)81-63(101)51-23-14-29-88(51)64(102)45(21-12-27-74-67(70)71)82-58(96)44-24-25-52(90)77-44/h6-10,15-16,33,36-37,40-51,89H,4-5,11-14,17-32,34-35H2,1-3H3,(H,72,76)(H,75,92)(H,77,90)(H,78,98)(H,79,93)(H,80,100)(H,81,101)(H,82,96)(H,83,94)(H,84,99)(H,85,95)(H,86,97)(H,103,104)(H4,68,69,73)(H4,70,71,74)/b10-9-/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
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| InChIKey |
QVSGRSPPNDRTQL-WRRBQJLKSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound